Information card for entry 2242128

Structure parameters

• Chemical name: <i>rac</i>-6'-Bromo-3'-diethylamino-3<i>H</i>-spiro[2-benzofuran-1,9'-xanthen]-3-one
• Formula: C24 H20 Br N O3
• Calculated formula: C24 H20 Br N O3
• SMILES: Brc1cc2Oc3c(C4(OC(=O)c5c4cccc5)c2cc1)ccc(N(CC)CC)c3
• Title of publication: Synthesis, resolution and crystal structures of two enantiomeric rhodamine derivatives
• Authors of publication: Stephenson, Clifton J.; Mague, Joel T.; Kamm, Nathaniel; Aleman, Nathalie; Rich, Dayla; Dang, Quynh-Nhu; Nguyen, Ha Van
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 3
• Pages of publication: 327 - 333
• a: 8.3074 ± 0.0004 Å
• b: 11.1871 ± 0.0005 Å
• c: 11.7693 ± 0.0006 Å
• α: 102.384 ± 0.002°
• β: 91.106 ± 0.002°
• γ: 109.581 ± 0.002°
• Cell volume: 1001.6 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes